2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid

C22H23N3O4 — CID 170398938

IUPAC2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid
SMILESCOc1ccc(N2N=C(C(C)C)C(/C=N/c3ccc(C)cc3C(=O)O)C2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-13(2)20-18(12-23-19-10-5-14(3)11-17(19)22(27)28)21(26)25(24-20)15-6-8-16(29-4)9-7-15/h5-13,18H,1-4H3,(H,27,28)/b23-12+
InChIKeyWOPVWGIVBVVNRW-FSJBWODESA-N
MW393.44 g/mol
LogP4.08
Rot. Bonds6

About 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid

2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid (PubChem CID 170398938) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid
PubChem CID170398938
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid
SMILESCOc1ccc(N2N=C(C(C)C)C(/C=N/c3ccc(C)cc3C(=O)O)C2=O)cc1
InChIInChI=1S/C22H23N3O4/c1-13(2)20-18(12-23-19-10-5-14(3)11-17(19)22(27)28)21(26)25(24-20)15-6-8-16(29-4)9-7-15/h5-13,18H,1-4H3,(H,27,28)/b23-12+
InChIKeyWOPVWGIVBVVNRW-FSJBWODESA-N
XLogP4.08
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid with MolForge

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Related Compounds

4-[(5-chloro-2-hydroxyphenyl)iminomethyl]-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 170398311
2-(4-methoxybenzoyl)-4-methylbenzoic acid
CID 69212990
(5E)-1-(4-methoxyphenyl)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 40988989
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-nitrosobenzoic acid;1-methoxy-4-methylbenzene
CID 153403424
4-[[(5R)-1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-yl]methylideneamino]benzoic acid
CID 41016845
2-methoxy-5-methylbenzene-1,3-dicarboxylic acid
CID 59710724
2-[5-(4-methoxyphenyl)furan-2-yl]-6-methylquinoline-4-carboxylic acid
CID 51368379
5-methyl-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxybenzoic acid
CID 61396308
2-(2,5-dimethylphenyl)-6-methoxyquinoline-4-carboxylic acid
CID 3263095
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
2-[[2-(4-methoxyphenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 170524828

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid?
The IUPAC name of 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid (CID 170398938) is 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid is COc1ccc(N2N=C(C(C)C)C(/C=N/c3ccc(C)cc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid?
The InChIKey is WOPVWGIVBVVNRW-FSJBWODESA-N. The full InChI is InChI=1S/C22H23N3O4/c1-13(2)20-18(12-23-19-10-5-14(3)11-17(19)22(27)28)21(26)25(24-20)15-6-8-16(29-4)9-7-15/h5-13,18H,1-4H3,(H,27,28)/b23-12+.
What are the key properties of 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid?
2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxyphenyl)-5-oxo-3-propan-2-yl-4H-pyrazol-4-yl]methylideneamino]-5-methylbenzoic acid is sourced from PubChem (CID 170398938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).